ergo
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Routines for getting density matrix from a given Fock matrix. More...
#include "output.h"
#include <memory.h>
#include <stdio.h>
#include <math.h>
#include <fstream>
#include <sstream>
#include "utilities.h"
#include "matrix_utilities.h"
#include "TC2.h"
#include "units.h"
#include "machine_epsilon.h"
#include "AllocatorManager.h"
#include "densfromf_full.h"
#include "purification_general.h"
#include "purification_sp2.h"
#include "purification_sp2acc.h"
#include "GetDensFromFock.h"
Typedefs | |
typedef generalVector | VectorType |
Functions | |
static ergo_real | get_eucl_diff_with_adapted_accuracy (int n, const symmMatrixWrap &F_w, const symmMatrixWrap &F_ort_prev_w, ergo_real acc) |
bool | file_exist (const std::string &name) |
Routines for getting density matrix from a given Fock matrix.
typedef generalVector VectorType |
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inline |
Referenced by GetDensFromFock::restore_from_checkpoint().
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static |
References do_output(), LOG_AREA_DENSFROMF, LOG_AREA_SCF, LOG_CAT_INFO, max, Util::TimeMeter::print(), and template_blas_sqrt().
Referenced by GetDensFromFock::get_dens_from_fock_sparse().